N-[(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)methyl]-3-phenyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 576001
• Molecular Formular: C16H15N5O2
• Molecular Mass: 309.3226
• Monoisotopic Mass: 309.12257475
• SMILES: c1(cc(n[nH]1)c1ccccc1)C(=O)NCc1nc([nH]c(=O)c1)C
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1)NCc1cc(=O)[nH]c(n1)C
• InChI: InChI=1S/C16H15N5O2/c1-10-18-12(7-15(22)19-10)9-17-16(23)14-8-13(20-21-14)11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,17,23)(H,20,21)(H,18,19,22)
• InChIKey: BVXDCDWRQBACNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)methyl]-3-phenyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]-5-phenyl-2H-pyrazole-3-carboxamide
• Synonyms: N-[(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)methyl]-3-phenyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.034446
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.46933454
• LogD (pH = 7.4): 0.46022013
• Log P: 0.46947885
• Molar Refractivity: 86.8134 cm^3
• Polarizability: 32.93937 Å^3
• Polar Surface Area: 99.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.3
• LOG S: -2.57
• Polar Surface Area: 103.53 Å^2
• Rotatable Bonds: 4